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liang7035

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*Warning* max. SCF cycles performed but system has not reached the groundstate.
  
Current total energy, E     =  -429.2069682116     eV
Current free energy (E-TS)  =  -429.3123849790     eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)      =  -429.2596765953     eV

  ****************************************************************************
  Warning: electronic minimisation did not converge when finding ground state.
  ****************************************************************************
  Writing checkpoint file...

Writing model to 3D_Atomistic.check
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
MPI Application rank 1 exited before MPI_Finalize() with status 1

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fanchen021

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zzy870720z(½ð±Ò+2):ллָ½Ì 2010-12-09 10:34:58
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Originally posted by ym23 at 2010-12-08 16:47:00:


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fanchen021

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liang7035(½ð±Ò+1):лл²ÎÓë
zzy870720z(½ð±Ò+1): ¹ÄÀø½»Á÷ 2011-03-12 16:25:09
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2Â¥2010-12-08 10:02:45
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liang7035

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Originally posted by fanchen021 at 2010-12-08 10:02:45:
Spin polarized ¹´ÁËû£¿

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3Â¥2010-12-08 10:04:57
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fanchen021

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sunyang1988(½ð±Ò+1):ллָµã 2010-12-08 10:11:25
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Originally posted by liang7035 at 2010-12-08 10:04:57:

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liang7035

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Originally posted by fanchen021 at 2010-12-08 10:06:32:

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лл¸ßÊÖ£¬Âé·³ÄãÔÚ¸ø¿´¿´ÆäËûÉèÖÃÊÇ·ñÓÐÎÊÌâлл


5Â¥2010-12-08 10:11:53
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fanchen021

Ìú¸Ëľ³æ (ÕýʽдÊÖ)


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zzy870720z(½ð±Ò+1):ллָ½Ì£¬Õâ¸öºÜÖØÒª£¬ºÇºÇ 2010-12-08 12:02:59
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6Â¥2010-12-08 10:22:24
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liang7035

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7Â¥2010-12-08 10:46:51
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liang7035

½ð³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
Originally posted by fanchen021 at 2010-12-08 10:22:24:
Ëãµ¥Ô­×ÓÄÜÁ¿£¬KµãÈ¡Gammaµã¾ÍºÃÁË

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*data for   ICSD #92775
Coll Code   92775
Rec  Date   2003/04/01
Chem Name   Oxygen
Structured  O
Sum         O1
ANX         N
D(calc)     .59
Title       Modulated structure of the pseudohexagonal In Fe1-x-4d Tix+3d O3+x/2
            (x=0.61) composite crystal
Author(s)   Michiue, Y.;Onoda, M.;Watanabe, M.;Brown, F.;Kimizuka, N.
Reference   Acta Crystallographica B (39,1983-)
            (2001), 57, 458-465
Unit Cell   5.835(3) 2.568(6) 12.082(7) 90 90 90
Vol         181.04
Z           4
Space Group C c m mSG Number   63
Cryst Sys   orthorhombic
Pearson     oS4
Wyckoff     c
R Value     .03
Red Cell    C  2.568 3.187 12.082 90 89.999 113.754 90.52
Trans Red   0.000 -1.000 0.000 / 0.500 0.500 0.000 / 0.000 0.000 1.000
Comments    Modulated structure first part structure: collection no.
            92774
Atom  #   OX   SITE      x           y           z           SOF      H
O    1  +0    4 c   -0.171(2)   0.          0.25           1.         0   
*end for    ICSD #92775
8Â¥2010-12-08 11:19:59
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liang7035(½ð±Ò+1):лл²ÎÓë
sunyang1988(½ð±Ò+1): лл½»Á÷ 2011-03-12 18:43:51
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Originally posted by liang7035 at 2010-12-08 11:19:59:

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*data for   ICSD #92775
Coll Code   92775
Rec  Date   2003/04/01
Chem Name   ...

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liang7035

½ð³æ (ÕýʽдÊÖ)


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Originally posted by zzy870720z at 2010-12-08 12:03:50:


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sunyang1988(½ð±Ò+1):ллָµã 2010-12-08 14:31:14
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Originally posted by liang7035 at 2010-12-08 13:03:40:

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liang7035

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Originally posted by zzy870720z at 2010-12-08 13:27:10:


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sunyang1988(½ð±Ò+1):лл½»Á÷ 2010-12-08 14:31:21
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Originally posted by liang7035 at 2010-12-08 13:56:42:

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liang7035

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liang7035

½ð³æ (ÕýʽдÊÖ)


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Originally posted by zzy870720z at 2010-12-08 14:28:16:


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ym23

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liang7035(½ð±Ò+1):лл²ÎÓë
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Originally posted by fanchen021 at 2010-12-08 10:06:32:

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ym23

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Originally posted by fanchen021 at 2010-12-08 10:22:24:
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